[CP2K:4112] How to restart a new calculation

Riping Wang wang.ri... at gmail.com
Tue Oct 23 02:52:43 CEST 2012


Dear Chem,


To practice restart, there are several examples in the tests directory.
For examples:
cp2k/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp
cp2k/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp
cp2k/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp
cp2k/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp
cp2k/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp

The key issue is to use &EXT_RESTART, For examples
&EXT_RESTART
  EXTERNAL_FILE ar108-1_122000.restart
&END


ar108-1_122000.restart is the restart file.

Best regards.

WANG Riping
2012.10.23






On 23 October 2012 09:45, Hanyu <ouu... at gmail.com> wrote:

> The simple way is to set the job.restart as the input of cp2k.
> for example, cp2k -i Li.restart.
>
> Best regards!
>
> Hanyu
>
> On Tue, Oct 23, 2012 at 7:06 AM, MR.Chem <chemc... at gmail.com> wrote:
> > Hey, Everyone
> >
> >    How to restart a calculation? I wanna continue to calculate it where
> just
> > ended.
> >
> > Thank you for help!!!
> >
> > ps: I am a fresher..........
> >
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>
> --
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>  Hanyu Liu(刘寒雨),
>  State key  Laboratory of Superhard Materials, Jilin University, China
>  Email: han... at mails.jlu.edu.cn or ouu... at gmail.com
>  skype: ouuing
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-- 
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
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